Molecule card · MolClass #43979

862508

862508: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.

1 source records · 0 model builds with saved results

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Structure and identifiers

Imported compound names: 862508Mitochondrial Fusion · compound_name
MolClass ID: 43979
InChIKey: ALLRYESENOQYEZ-UHFFFAOYSA-N
Canonical SMILES: COc1cccc(c1)C(=O)NC3(N=C2N(CCS2)C3(=O))C(F)(F)F
Standard InChI: InChI=1S/C14H12F3N3O3S/c1-23-9-4-2-3-8(7-9)10(21)18-13(14(15,16)17)11(22)20-5-6-24-12(20)19-13/h2-4,7H,5-6H2,1H3,(H,18,21)
Stored Murcko scaffold: N1=C2SCCN2[CH]C1N[CH]c3ccccc3

Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.

Molecules with the same Murcko scaffold

Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.

14735068#41302
861563#44211
14743434#46773

Calculated molecular properties

Stored descriptor calculations, not measured experimental values.

Hydrogen bond acceptors: 5; CDK 2.12 · 2026-08-19
Hydrogen bond donors: 1; CDK 2.12 · 2026-08-19
Rotatable bonds: 5; CDK 2.12 · 2026-08-19
Topological polar surface area: 96.3 Å²; CDK 2.12 · 2026-08-19
Molecular weight: 359.325 g/mol; CDK 2.12 · 2026-08-19
XLogP: 2.712; CDK 2.12 · 2026-08-19

Saved model predictions

Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.

No saved predictions yet. Explore classification models to choose a prediction.

Source datasets

Dataset registrations and identifiers stored in MolClass.

Mitochondrial Fusion
Dataset #19 · 862508